Convergence of Atomic Charges with the Size of the Enzymatic Environment

Danny E. P. Vanpoucke*, Julianna Olah, Frank De Proft, Veronique Van Speybroeck, Goedele Roos

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)564-571
Number of pages8
JournalJournal of Chemical Information and Modeling
Volume55
Issue number3
DOIs
Publication statusPublished - Mar 2015

Keywords

  • ELECTRONIC POPULATION ANALYSIS
  • MOLECULAR WAVE FUNCTIONS
  • EXTENDING HIRSHFELD-I
  • PK(A) VALUES
  • FORCE-FIELD
  • DYNAMICS
  • LCAO
  • PARAMETRIZATION
  • SIMULATION
  • PARAMETERS

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